>compound Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside_Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside
#instrument UPLC Q-Tof Premier, Waters
>formula C43H49O23
#smiles OC(C(O)5)C(OC(COC(O7)C(O)C(C(C7C)OC(=O)C=Cc(c6)ccc(c6)O)O)C(O)5)Oc(c(c(c4)cc(c(O)c(OC)4)O)3)cc(c([o+1]3)1)c(OC(C(O)2)OC(CO)C(C2O)O)cc(c1)O
#RECORD LC-ESI-QTOF_train_data/PR100926.txt;LC-ESI-QTOF_train_data/PR100465.txt;LC-ESI-QTOF_train_data/PR100925.txt
>charge -1
>ionization [M-2H]-
>parentmass 931.25083

>collision 30
125.0277 14.95
314.0509 20.47
315.0605 121.4
476.1081 7.99
477.1162 162.7
623.1734 48.85
643.1888 11.32
769.2147 138.5
931.2509 6.264
931.2856 6.082

>collision 5-60
302.0457 25.05
317.0653 2341.0
479.1182 237.5
771.217 390.9
933.2664 1297.0

>collision 5-60
125.0238 14.66
207.0256 4.286
299.025 9.154
300.0295 6.473
313.0379 7.6
314.0438 46.58
315.0516 114.1
329.073 4.897
476.0928 7.613
477.1069 79.48
623.1641 24.77
643.1786 5.026
769.1973 90.0
931.2509 140.3

